[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate

C26H22N2O4S — CID 174964701

IUPAC[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate
SMILESCC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)OC(=O)c2cccc3ccccc23)s1
InChIInChI=1S/C26H22N2O4S/c1-16(2)22-15-21(23(29)27-18-11-4-3-5-12-18)24(33-22)28-26(31)32-25(30)20-14-8-10-17-9-6-7-13-19(17)20/h3-16H,1-2H3,(H,27,29)(H,28,31)
InChIKeySZHNOZQUSMKOLZ-UHFFFAOYSA-N
MW458.54 g/mol
LogP6.67
Rot. Bonds5

About [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate

[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate (PubChem CID 174964701) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate
PubChem CID174964701
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate
SMILESCC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)OC(=O)c2cccc3ccccc23)s1
InChIInChI=1S/C26H22N2O4S/c1-16(2)22-15-21(23(29)27-18-11-4-3-5-12-18)24(33-22)28-26(31)32-25(30)20-14-8-10-17-9-6-7-13-19(17)20/h3-16H,1-2H3,(H,27,29)(H,28,31)
InChIKeySZHNOZQUSMKOLZ-UHFFFAOYSA-N
XLogP6.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-ylperoxy-N-phenylbenzamide
CID 57106650
N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 4197560
N-(4-phenylmethoxyphenyl)naphthalene-1-carboxamide
CID 1336313
N-(4-methoxyphenyl)naphthalene-1-carboxamide;N-(4-methoxyphenyl)-2-naphthalen-2-ylacetamide
CID 143592435
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473
2-[(2,6-dichlorophenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylic acid
CID 57423495
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
N-(4-iodophenyl)naphthalene-1-carboxamide
CID 1019200
N-[4-(2-phenylethenyl)phenyl]naphthalene-1-carboxamide
CID 23853473
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4279894

Frequently Asked Questions

What is the IUPAC name of [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate?
The IUPAC name of [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate (CID 174964701) is [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate.
What is the SMILES notation for [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate?
The canonical SMILES for [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate is CC(C)c1cc(C(=O)Nc2ccccc2)c(NC(=O)OC(=O)c2cccc3ccccc23)s1.
What is the InChIKey of [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate?
The InChIKey is SZHNOZQUSMKOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16(2)22-15-21(23(29)27-18-11-4-3-5-12-18)24(33-22)28-26(31)32-25(30)20-14-8-10-17-9-6-7-13-19(17)20/h3-16H,1-2H3,(H,27,29)(H,28,31).
What are the key properties of [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate?
[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate is sourced from PubChem (CID 174964701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).